3-[4-[2-[[(3,5-dichloroanilino)-hydroxymethyl]amino]-1-[1-[1-[ethoxy(hydroxy)methyl]piperidin-4-yl]piperidin-4-yl]ethyl]phenyl]benzonitrile

C35H43Cl2N5O3 — CID 72574136

IUPAC3-[4-[2-[[(3,5-dichloroanilino)-hydroxymethyl]amino]-1-[1-[1-[ethoxy(hydroxy)methyl]piperidin-4-yl]piperidin-4-yl]ethyl]phenyl]benzonitrile
SMILESCCOC(O)N1CCC(N2CCC(C(CNC(O)Nc3cc(Cl)cc(Cl)c3)c3ccc(-c4cccc(C#N)c4)cc3)CC2)CC1
InChIInChI=1S/C35H43Cl2N5O3/c1-2-45-35(44)42-16-12-32(13-17-42)41-14-10-27(11-15-41)33(23-39-34(43)40-31-20-29(36)19-30(37)21-31)26-8-6-25(7-9-26)28-5-3-4-24(18-28)22-38/h3-9,18-21,27,32-35,39-40,43-44H,2,10-17,23H2,1H3
InChIKeyQWXJHCUVPBMBFN-UHFFFAOYSA-N
MW652.67 g/mol
LogP6.08
Rot. Bonds12

About 3-[4-[2-[[(3,5-dichloroanilino)-hydroxymethyl]amino]-1-[1-[1-[ethoxy(hydroxy)methyl]piperidin-4-yl]piperidin-4-yl]ethyl]phenyl]benzonitrile

3-[4-[2-[[(3,5-dichloroanilino)-hydroxymethyl]amino]-1-[1-[1-[ethoxy(hydroxy)methyl]piperidin-4-yl]piperidin-4-yl]ethyl]phenyl]benzonitrile (PubChem CID 72574136) has the molecular formula C35H43Cl2N5O3 and a molecular weight of 652.67 g/mol. Its IUPAC name is 3-[4-[2-[[(3,5-dichloroanilino)-hydroxymethyl]amino]-1-[1-[1-[ethoxy(hydroxy)methyl]piperidin-4-yl]piperidin-4-yl]ethyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[2-[[(3,5-dichloroanilino)-hydroxymethyl]amino]-1-[1-[1-[ethoxy(hydroxy)methyl]piperidin-4-yl]piperidin-4-yl]ethyl]phenyl]benzonitrile
PubChem CID72574136
Molecular FormulaC35H43Cl2N5O3
Molecular Weight652.67 g/mol
Exact Mass651.27
IUPAC Name3-[4-[2-[[(3,5-dichloroanilino)-hydroxymethyl]amino]-1-[1-[1-[ethoxy(hydroxy)methyl]piperidin-4-yl]piperidin-4-yl]ethyl]phenyl]benzonitrile
SMILESCCOC(O)N1CCC(N2CCC(C(CNC(O)Nc3cc(Cl)cc(Cl)c3)c3ccc(-c4cccc(C#N)c4)cc3)CC2)CC1
InChIInChI=1S/C35H43Cl2N5O3/c1-2-45-35(44)42-16-12-32(13-17-42)41-14-10-27(11-15-41)33(23-39-34(43)40-31-20-29(36)19-30(37)21-31)26-8-6-25(7-9-26)28-5-3-4-24(18-28)22-38/h3-9,18-21,27,32-35,39-40,43-44H,2,10-17,23H2,1H3
InChIKeyQWXJHCUVPBMBFN-UHFFFAOYSA-N
XLogP6.08
TPSA104.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.67
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[(3,5-dichloroanilino)-hydroxymethyl]amino]-1-[1-[1-[ethoxy(hydroxy)methyl]piperidin-4-yl]piperidin-4-yl]ethyl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[2-[[(3,5-dichloroanilino)-hydroxymethyl]amino]-1-[1-[1-[ethoxy(hydroxy)methyl]piperidin-4-yl]piperidin-4-yl]ethyl]phenyl]benzonitrile (CID 72574136) is 3-[4-[2-[[(3,5-dichloroanilino)-hydroxymethyl]amino]-1-[1-[1-[ethoxy(hydroxy)methyl]piperidin-4-yl]piperidin-4-yl]ethyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[2-[[(3,5-dichloroanilino)-hydroxymethyl]amino]-1-[1-[1-[ethoxy(hydroxy)methyl]piperidin-4-yl]piperidin-4-yl]ethyl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[2-[[(3,5-dichloroanilino)-hydroxymethyl]amino]-1-[1-[1-[ethoxy(hydroxy)methyl]piperidin-4-yl]piperidin-4-yl]ethyl]phenyl]benzonitrile is CCOC(O)N1CCC(N2CCC(C(CNC(O)Nc3cc(Cl)cc(Cl)c3)c3ccc(-c4cccc(C#N)c4)cc3)CC2)CC1.
What is the InChIKey of 3-[4-[2-[[(3,5-dichloroanilino)-hydroxymethyl]amino]-1-[1-[1-[ethoxy(hydroxy)methyl]piperidin-4-yl]piperidin-4-yl]ethyl]phenyl]benzonitrile?
The InChIKey is QWXJHCUVPBMBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43Cl2N5O3/c1-2-45-35(44)42-16-12-32(13-17-42)41-14-10-27(11-15-41)33(23-39-34(43)40-31-20-29(36)19-30(37)21-31)26-8-6-25(7-9-26)28-5-3-4-24(18-28)22-38/h3-9,18-21,27,32-35,39-40,43-44H,2,10-17,23H2,1H3.
What are the key properties of 3-[4-[2-[[(3,5-dichloroanilino)-hydroxymethyl]amino]-1-[1-[1-[ethoxy(hydroxy)methyl]piperidin-4-yl]piperidin-4-yl]ethyl]phenyl]benzonitrile?
3-[4-[2-[[(3,5-dichloroanilino)-hydroxymethyl]amino]-1-[1-[1-[ethoxy(hydroxy)methyl]piperidin-4-yl]piperidin-4-yl]ethyl]phenyl]benzonitrile has a molecular weight of 652.67 g/mol, XLogP of 6.08, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[(3,5-dichloroanilino)-hydroxymethyl]amino]-1-[1-[1-[ethoxy(hydroxy)methyl]piperidin-4-yl]piperidin-4-yl]ethyl]phenyl]benzonitrile is sourced from PubChem (CID 72574136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).